Information card for entry 4511596

Structure parameters

• Formula: C24 H38 N4 O10
• Calculated formula: C24 H38 N4 O10
• SMILES: C1CCCCN1C(=O)[C@H]1CCC(=O)N1.C1CCCCN1C(=O)[C@H]1CCC(=O)N1.C(=O)([C@H]([C@@H](C(=O)O)O)O)O
• Title of publication: Cocrystal Formation between Chiral Compounds: How Cocrystals Differ from Salts
• Authors of publication: Springuel, Géraldine; Robeyns, Koen; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 3996
• a: 10.7203 ± 0.0007 Å
• b: 9.3534 ± 0.0004 Å
• c: 14.3581 ± 0.0011 Å
• α: 90°
• β: 110.236 ± 0.008°
• γ: 90°
• Cell volume: 1350.84 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No